[4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate

C40H47F6N5O4 — CID 25005367

About [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate

[4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate (PubChem CID 25005367) has the molecular formula C40H47F6N5O4 and a molecular weight of 775.84 g/mol. Its IUPAC name is [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate
• PubChem CID: 25005367
• Molecular Formula: C40H47F6N5O4
• Molecular Weight: 775.84 g/mol
• Exact Mass: 775.35
• IUPAC Name: [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(Cc2ccccc2)N1C(=O)C1CCC(OC(C)=O)CC1
• InChI: InChI=1S/C40H47F6N5O4/c1-3-32-21-33(22-34(19-27-7-5-4-6-8-27)51(32)37(53)29-9-11-36(12-10-29)55-26(2)52)50(38-47-23-35(24-48-38)49-13-15-54-16-14-49)25-28-17-30(39(41,42)43)20-31(18-28)40(44,45)46/h4-8,17-18,20,23-24,29,32-34,36H,3,9-16,19,21-22,25H2,1-2H3
• InChIKey: VZENANPPSDQQHA-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.84
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate?

The IUPAC name of [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate (CID 25005367) is [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate.

What is the SMILES notation for [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate?

The canonical SMILES for [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(Cc2ccccc2)N1C(=O)C1CCC(OC(C)=O)CC1.

What is the InChIKey of [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate?

The InChIKey is VZENANPPSDQQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F6N5O4/c1-3-32-21-33(22-34(19-27-7-5-4-6-8-27)51(32)37(53)29-9-11-36(12-10-29)55-26(2)52)50(38-47-23-35(24-48-38)49-13-15-54-16-14-49)25-28-17-30(39(41,42)43)20-31(18-28)40(44,45)46/h4-8,17-18,20,23-24,29,32-34,36H,3,9-16,19,21-22,25H2,1-2H3.

What are the key properties of [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate?

[4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate has a molecular weight of 775.84 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl] acetate is sourced from PubChem (CID 25005367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).